ChemSpider 2D Image | (5R)-1-Benzoyl-5-ethyl-5-phenyl-2,4,6(1H,3H,5H)-pyrimidinetrione | C19H16N2O4

(5R)-1-Benzoyl-5-ethyl-5-phenyl-2,4,6(1H,3H,5H)-pyrimidinetrione

  • Molecular FormulaC19H16N2O4
  • Average mass336.341 Da
  • Monoisotopic mass336.110992 Da
  • ChemSpider ID760756

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(5R)-1-Benzoyl-5-ethyl-5-phenyl-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]
(5R)-1-Benzoyl-5-éthyl-5-phényl-2,4,6(1H,3H,5H)-pyrimidinetrione [French] [ACD/IUPAC Name]
(5R)-1-Benzoyl-5-ethyl-5-phenyl-2,4,6(1H,3H,5H)-pyrimidintrion [German] [ACD/IUPAC Name]
113960-29-5 [RN]
2,4,6(1H,3H,5H)-Pyrimidinetrione, 1-benzoyl-5-ethyl-5-phenyl-, (5R)- [ACD/Index Name]
(5R)-1-(benzoyl)-5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione
(5R)-1-(benzoyl)-5-ethyl-5-phenyl-barbituric acid
(5R)-1-(benzoyl)-5-ethyl-5-phenyl-hexahydropyrimidine-2,4,6-trione
(5R)-5-ethyl-1-(oxo-phenylmethyl)-5-phenylhexahydropyrimidine-2,4,6-trione
(5R)-5-ethyl-5-phenyl-1-phenylcarbonyl-1,3-diazinane-2,4,6-trione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

XRP67FE31N [DBID]
UNII:XRP67FE31N [DBID]
ZINC00437559 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.600
Molar Refractivity: 89.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.25
ACD/LogD (pH 5.5): 2.58
ACD/BCF (pH 5.5): 52.40
ACD/KOC (pH 5.5): 573.09
ACD/LogD (pH 7.4): 1.64
ACD/BCF (pH 7.4): 6.01
ACD/KOC (pH 7.4): 65.74
Polar Surface Area: 84 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 52.3±3.0 dyne/cm
Molar Volume: 260.2±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  688.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  300.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.79E-016  (Modified Grain method)
    Subcooled liquid VP: 3.35E-013 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  24.11
       log Kow used: 2.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.69487 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.121E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.92  (KowWin est)
  Log Kaw used:  -15.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.283
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6597
   Biowin2 (Non-Linear Model)     :   0.5269
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2878  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2188  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0889
   Biowin6 (MITI Non-Linear Model):   0.0059
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0697
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.47E-011 Pa (3.35E-013 mm Hg)
  Log Koa (Koawin est  ): 18.283
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.72E+004 
       Octanol/air (Koa) model:  4.71E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.8831 E-12 cm3/molecule-sec
      Half-Life =     0.900 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.801 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1860
      Log Koc:  3.269 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.547 (BCF = 35.22)
       log Kow used: 2.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.013E+014  hours   (4.221E+012 days)
    Half-Life from Model Lake : 1.105E+015  hours   (4.604E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               5.06  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.95  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000495        21.6         1000       
   Water     13.2            900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  0.252           8.1e+003     0          
     Persistence Time: 1.76e+003 hr

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